(2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate

C7H13NO5 — CID 46878461

IUPAC(2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate
SMILESCC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1
InChIKeyIFMHGOADXGYWMO-KVQBGUIXSA-N
MW191.18 g/mol
LogP-3.95
Rot. Bonds5

About (2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate

(2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate (PubChem CID 46878461) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is (2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate.

Molecular Properties

Compound Name(2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate
PubChem CID46878461
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name(2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate
SMILESCC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1
InChIKeyIFMHGOADXGYWMO-KVQBGUIXSA-N
XLogP-3.95
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-3.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate?
The IUPAC name of (2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate (CID 46878461) is (2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate.
What is the SMILES notation for (2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate?
The canonical SMILES for (2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate is CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate?
The InChIKey is IFMHGOADXGYWMO-KVQBGUIXSA-N. The full InChI is InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1.
What are the key properties of (2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate?
(2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate has a molecular weight of 191.18 g/mol, XLogP of -3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate is sourced from PubChem (CID 46878461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).